(E)-3-[3-carbamoyl-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]prop-2-enoic acid

C19H21N5O3 — CID 22620793

IUPAC(E)-3-[3-carbamoyl-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]prop-2-enoic acid
SMILESNC(=O)c1cc(/C=C/C(=O)O)cc(CN2CCN(c3ncccn3)CC2)c1
InChIInChI=1S/C19H21N5O3/c20-18(27)16-11-14(2-3-17(25)26)10-15(12-16)13-23-6-8-24(9-7-23)19-21-4-1-5-22-19/h1-5,10-12H,6-9,13H2,(H2,20,27)(H,25,26)/b3-2+
InChIKeyQIJOFMPKOAZLCR-NSCUHMNNSA-N
MW367.41 g/mol
LogP1.00
Rot. Bonds6

About (E)-3-[3-carbamoyl-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]prop-2-enoic acid

(E)-3-[3-carbamoyl-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]prop-2-enoic acid (PubChem CID 22620793) has the molecular formula C19H21N5O3 and a molecular weight of 367.41 g/mol. Its IUPAC name is (E)-3-[3-carbamoyl-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-carbamoyl-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]prop-2-enoic acid
PubChem CID22620793
Molecular FormulaC19H21N5O3
Molecular Weight367.41 g/mol
Exact Mass367.16
IUPAC Name(E)-3-[3-carbamoyl-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]prop-2-enoic acid
SMILESNC(=O)c1cc(/C=C/C(=O)O)cc(CN2CCN(c3ncccn3)CC2)c1
InChIInChI=1S/C19H21N5O3/c20-18(27)16-11-14(2-3-17(25)26)10-15(12-16)13-23-6-8-24(9-7-23)19-21-4-1-5-22-19/h1-5,10-12H,6-9,13H2,(H2,20,27)(H,25,26)/b3-2+
InChIKeyQIJOFMPKOAZLCR-NSCUHMNNSA-N
XLogP1.00
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-but-2-enedioic acid;2-[4-[[3-(3-methoxyphenyl)phenyl]methyl]piperazin-1-yl]pyrimidine
CID 70248111
1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrazole-4-carboxamide
CID 15788033
(E)-3-[5-[(E)-3-[4-(4-benzylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enoic acid
CID 67049516
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 8595561
2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 34160717
1,2-bis(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 17148603
2,6-ditert-butyl-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenol
CID 2837847
2-methyl-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzenesulfonamide
CID 69189905
(E)-3-[3-fluoro-5-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 81096823
N-[[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]methyl]acetamide
CID 11702585
(E)-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]prop-2-enoic acid
CID 113388410
2-[4-[(4-hydroxyphenyl)methyl]piperazin-1-yl]pyridine-3-carboxamide
CID 86805748

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-carbamoyl-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-carbamoyl-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]prop-2-enoic acid (CID 22620793) is (E)-3-[3-carbamoyl-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-carbamoyl-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-carbamoyl-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]prop-2-enoic acid is NC(=O)c1cc(/C=C/C(=O)O)cc(CN2CCN(c3ncccn3)CC2)c1.
What is the InChIKey of (E)-3-[3-carbamoyl-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]prop-2-enoic acid?
The InChIKey is QIJOFMPKOAZLCR-NSCUHMNNSA-N. The full InChI is InChI=1S/C19H21N5O3/c20-18(27)16-11-14(2-3-17(25)26)10-15(12-16)13-23-6-8-24(9-7-23)19-21-4-1-5-22-19/h1-5,10-12H,6-9,13H2,(H2,20,27)(H,25,26)/b3-2+.
What are the key properties of (E)-3-[3-carbamoyl-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]prop-2-enoic acid?
(E)-3-[3-carbamoyl-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]prop-2-enoic acid has a molecular weight of 367.41 g/mol, XLogP of 1.00, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-carbamoyl-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 22620793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).